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CC=Collection Code: [AB2X4]=ANX Form: [cF56]=Pearson: [e d a]=Wyckoff Symbol: [Al2MgO4]=Structure Type:
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CC=81846
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Title
Subnitrides with the new cluster Ba14 Ca N6.
Authors
Simon, A.;Steinbrenner, U.
Reference
IC&volume=92&fpage=211&details=yes target=icsd_help>Journal of the Chemical Society. Faraday (1996)
92
, 211-212
Link
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Compound
Ba14 Ca1 N6 Na17
- Sodium barium calcium nitride (17/14/1/6)
[
] [
aP38
] [
i18 h b
] [
]
Cell
11.142(5), 12.065(5), 13.725(6), 66.65(3), 67.79(3), 78.88(3)
P1- (2)
V=1566.23
Remarks
R=0.056000 :
The coordinates are those given in the paper but the atomic distances do not agree with those calculated during testing.The coordinates are probably correct.
Atom (site) Oxid.
x, y, z, B, Occupancy
Ba1
(2i)
0
Ba2
(2i)
0
Ba3
(2i)
0
Ba4
(2i)
0
Ba5
(2i)
0
Ba6
(2i)
0
Ba7
(2i)
0
Ca1
(1h)
0
Na1
(1b)
0
Na2
(2i)
0
Na3
(2i)
0
Na4
(2i)
0
Na5
(2i)
0
Na6
(2i)
0
Na7
(2i)
0
Na8
(2i)
0
Na9
(2i)
0
N1
(2i)
0
N2
(2i)
0
N3
(2i)
0
0.37
0.77
0.44
0
1
0.27
0.31
0.69
0
1
0.26
0.52
0.40
0
1
0.38
0.56
0.73
0
1
0.34
0.16
0.45
0
1
0.47
0.78
0.12
0
1
0.03
0.61
0.67
0
1
0.5
0.5
0.5
0
1
0
0
0.5
0
1
0.23
0.09
0.20
0
1
0.63
0.59
0.89
0
1
0.04
0.81
0.31
0
1
0.13
0.89
0.75
0
1
0.58
0.08
0.18
0
1
0.90
0.64
0.98
0
1
0.85
0.97
0.99
0
1
0.16
0.68
0.05
0
1
0.48
0.64
0.30
0
1
0.42
0.32
0.47
0
1
0.73
0.44
0.40
0
1
Atom (site) Oxid.
U11, U22, U33, U12, U13, U23
Ba1
(2i)
0
Ba2
(2i)
0
Ba3
(2i)
0
Ba4
(2i)
0
Ba5
(2i)
0
Ba6
(2i)
0
Ba7
(2i)
0
Ca1
(1h)
0
Na1
(1b)
0
Na2
(2i)
0
Na3
(2i)
0
Na4
(2i)
0
Na5
(2i)
0
Na6
(2i)
0
Na7
(2i)
0
Na8
(2i)
0
Na9
(2i)
0
N1
(2i)
0
N2
(2i)
0
N3
(2i)
0
0.04
0.03
0.04
-.00
-.01
-.01
0.03
0.03
0.03
-.00
-.00
-.01
0.03
0.04
0.04
0.00
-.01
-.01
0.04
0.04
0.03
-.00
-.01
-.01
0.05
0.04
0.05
-.00
-.01
-.02
0.05
0.04
0.03
0.00
-.01
-.00
0.03
0.05
0.05
0.00
-.00
-.02
0.03
0.03
0.03
-.00
-.01
-.01
0.06
0.07
0.08
-.00
-.02
-.02
0.06
0.08
0.07
-.00
-.02
-.02
0.08
0.09
0.06
-.01
-.01
-.03
0.06
0.07
0.10
0.00
-.02
-.02
0.08
0.07
0.08
0.00
-.02
-.02
0.07
0.08
0.06
-.01
-.01
-.02
0.09
0.10
0.06
-.00
-.01
-.03
0.09
0.09
0.08
-.00
-.01
-.03
0.11
0.09
0.10
-.03
-.04
-.00
0.03
0.03
0.03
0.00
-.01
-.01
0.04
0.03
0.04
-.00
-.01
-.01
0.03
0.03
0.04
-.00
-.01
-.02
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